(11R,13S,18R)-30-fluoro-24-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9,18-dimethyl-15-oxa-5,6,17,21,23,25,29-heptazaheptacyclo[24.3.1.118,21.02,10.03,7.011,13.022,27]hentriaconta-1(29),2(10),3(7),4,8,22,24,26(30),27-nonaen-16-one

C33H36F2N8O3 — CID 177330360

IUPAC(11R,13S,18R)-30-fluoro-24-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9,18-dimethyl-15-oxa-5,6,17,21,23,25,29-heptazaheptacyclo[24.3.1.118,21.02,10.03,7.011,13.022,27]hentriaconta-1(29),2(10),3(7),4,8,22,24,26(30),27-nonaen-16-one
SMILESCc1cc2[nH]ncc2c2c1[C@@H]1C[C@@H]1COC(=O)N[C@]1(C)CCN(C1)c1nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c(F)c-2ncc13
InChIInChI=1S/C33H36F2N8O3/c1-17-8-23-21(12-37-41-23)25-24(17)20-9-18(20)14-45-31(44)40-32(2)5-7-42(15-32)29-22-11-36-28(25)26(35)27(22)38-30(39-29)46-16-33-4-3-6-43(33)13-19(34)10-33/h8,11-12,18-20H,3-7,9-10,13-16H2,1-2H3,(H,37,41)(H,40,44)/t18-,19-,20-,32-,33+/m1/s1
InChIKeyRDSLULMLBIGUQL-GFUGAUGYSA-N
MW630.70 g/mol
LogP4.78
Rot. Bonds3

About (11R,13S,18R)-30-fluoro-24-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9,18-dimethyl-15-oxa-5,6,17,21,23,25,29-heptazaheptacyclo[24.3.1.118,21.02,10.03,7.011,13.022,27]hentriaconta-1(29),2(10),3(7),4,8,22,24,26(30),27-nonaen-16-one

(11R,13S,18R)-30-fluoro-24-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9,18-dimethyl-15-oxa-5,6,17,21,23,25,29-heptazaheptacyclo[24.3.1.118,21.02,10.03,7.011,13.022,27]hentriaconta-1(29),2(10),3(7),4,8,22,24,26(30),27-nonaen-16-one (PubChem CID 177330360) has the molecular formula C33H36F2N8O3 and a molecular weight of 630.70 g/mol. Its IUPAC name is (11R,13S,18R)-30-fluoro-24-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9,18-dimethyl-15-oxa-5,6,17,21,23,25,29-heptazaheptacyclo[24.3.1.118,21.02,10.03,7.011,13.022,27]hentriaconta-1(29),2(10),3(7),4,8,22,24,26(30),27-nonaen-16-one.

Molecular Properties

Compound Name(11R,13S,18R)-30-fluoro-24-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9,18-dimethyl-15-oxa-5,6,17,21,23,25,29-heptazaheptacyclo[24.3.1.118,21.02,10.03,7.011,13.022,27]hentriaconta-1(29),2(10),3(7),4,8,22,24,26(30),27-nonaen-16-one
PubChem CID177330360
Molecular FormulaC33H36F2N8O3
Molecular Weight630.70 g/mol
Exact Mass630.29
IUPAC Name(11R,13S,18R)-30-fluoro-24-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9,18-dimethyl-15-oxa-5,6,17,21,23,25,29-heptazaheptacyclo[24.3.1.118,21.02,10.03,7.011,13.022,27]hentriaconta-1(29),2(10),3(7),4,8,22,24,26(30),27-nonaen-16-one
SMILESCc1cc2[nH]ncc2c2c1[C@@H]1C[C@@H]1COC(=O)N[C@]1(C)CCN(C1)c1nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c(F)c-2ncc13
InChIInChI=1S/C33H36F2N8O3/c1-17-8-23-21(12-37-41-23)25-24(17)20-9-18(20)14-45-31(44)40-32(2)5-7-42(15-32)29-22-11-36-28(25)26(35)27(22)38-30(39-29)46-16-33-4-3-6-43(33)13-19(34)10-33/h8,11-12,18-20H,3-7,9-10,13-16H2,1-2H3,(H,37,41)(H,40,44)/t18-,19-,20-,32-,33+/m1/s1
InChIKeyRDSLULMLBIGUQL-GFUGAUGYSA-N
XLogP4.78
TPSA121.39 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500630.70
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (11R,13S,18R)-30-fluoro-24-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9,18-dimethyl-15-oxa-5,6,17,21,23,25,29-heptazaheptacyclo[24.3.1.118,21.02,10.03,7.011,13.022,27]hentriaconta-1(29),2(10),3(7),4,8,22,24,26(30),27-nonaen-16-one with MolForge

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Related Compounds

(19R)-9-chloro-31-fluoro-25-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-19-(fluoromethyl)-16-oxa-5,6,18,22,24,26,30-heptazaheptacyclo[25.3.1.119,22.02,10.03,7.011,13.023,28]dotriaconta-1(30),2,4,7,9,23,25,27(31),28-nonaen-17-one
CID 177330505
(17S,19S,25R)-30-fluoro-4-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-13-hydroxy-15,25-dimethyl-22-oxa-1,3,5,9,24-pentazahexacyclo[23.3.1.16,10.02,7.011,16.017,19]triaconta-2,4,6(30),7,9,11(16),12,14-octaen-23-one
CID 178018085
(1S,3R,7R,9S,32S)-11-chloro-34-fluoro-25-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-oxa-14,15,20,24,26,28-hexazanonacyclo[26.4.1.119,23.01,31.03,32.07,9.010,18.013,17.022,27]tetratriaconta-10,12,15,17,19,21,23(34),24,26-nonaen-3-ol
CID 177330100
1-[7-(5,6-dimethyl-1H-indazol-4-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol
CID 164534479
(8R,10R,16R)-6-chloro-28-fluoro-22-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-16-methyl-13-oxa-15,19,21,23,27-pentazahexacyclo[22.3.1.116,19.02,7.08,10.020,25]nonacosa-1(27),2(7),3,5,20,22,24(28),25-octaen-14-one
CID 178018042
(11R,13S,18S)-9-chloro-31-fluoro-25-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-15-oxa-5,6,22,24,26,30-hexazaheptacyclo[25.3.1.118,22.02,10.03,7.011,13.023,28]dotriaconta-1(30),2,4,7,9,23,25,27(31),28-nonaene
CID 177330272
(13S,19S,20R)-9-chloro-20,31-difluoro-25-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-16-oxa-5,6,18,22,24,26,30-heptazaheptacyclo[25.3.1.119,22.02,10.03,7.011,13.023,28]dotriaconta-1(30),2,4,7,9,23,25,27(31),28-nonaen-17-one
CID 177330289
(11S,13S,19R,21S)-9-chloro-21,32-difluoro-26-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-16-oxa-5,6,18,23,25,27,31-heptazaheptacyclo[26.3.1.119,23.02,10.03,7.011,13.024,29]tritriaconta-1(31),2,4,7,9,24,26,28(32),29-nonaen-17-one
CID 177330401
(15R)-28-amino-23,32-difluoro-8-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-15-methyl-18-oxa-3,7,9,11,16-pentazahexacyclo[20.7.1.12,6.111,15.05,10.026,30]dotriaconta-1(30),2,4,6(32),7,9,22,24,26,28-decaen-17-one
CID 177327084
8-[7-(5-ethyl-1H-benzo[f]indazol-4-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1,8-diazaspiro[3.5]nonan-2-one
CID 176890160
30-fluoro-24-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-9-methyl-5,6,16,21,23,25,29-heptazaheptacyclo[24.3.1.117,21.02,10.03,7.011,13.022,27]hentriaconta-1(29),2(10),3(7),4,8,22,24,26(30),27-nonaene
CID 177330375
(26R)-18-chloro-32-fluoro-4-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-26-methyl-23,25,28-trioxa-1,3,5,9,14,15-hexazahexacyclo[24.4.1.16,10.02,7.011,19.012,16]dotriaconta-2,4,6(32),7,9,11,13,16,18-nonaen-24-one
CID 172637904

Frequently Asked Questions

What is the IUPAC name of (11R,13S,18R)-30-fluoro-24-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9,18-dimethyl-15-oxa-5,6,17,21,23,25,29-heptazaheptacyclo[24.3.1.118,21.02,10.03,7.011,13.022,27]hentriaconta-1(29),2(10),3(7),4,8,22,24,26(30),27-nonaen-16-one?
The IUPAC name of (11R,13S,18R)-30-fluoro-24-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9,18-dimethyl-15-oxa-5,6,17,21,23,25,29-heptazaheptacyclo[24.3.1.118,21.02,10.03,7.011,13.022,27]hentriaconta-1(29),2(10),3(7),4,8,22,24,26(30),27-nonaen-16-one (CID 177330360) is (11R,13S,18R)-30-fluoro-24-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9,18-dimethyl-15-oxa-5,6,17,21,23,25,29-heptazaheptacyclo[24.3.1.118,21.02,10.03,7.011,13.022,27]hentriaconta-1(29),2(10),3(7),4,8,22,24,26(30),27-nonaen-16-one.
What is the SMILES notation for (11R,13S,18R)-30-fluoro-24-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9,18-dimethyl-15-oxa-5,6,17,21,23,25,29-heptazaheptacyclo[24.3.1.118,21.02,10.03,7.011,13.022,27]hentriaconta-1(29),2(10),3(7),4,8,22,24,26(30),27-nonaen-16-one?
The canonical SMILES for (11R,13S,18R)-30-fluoro-24-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9,18-dimethyl-15-oxa-5,6,17,21,23,25,29-heptazaheptacyclo[24.3.1.118,21.02,10.03,7.011,13.022,27]hentriaconta-1(29),2(10),3(7),4,8,22,24,26(30),27-nonaen-16-one is Cc1cc2[nH]ncc2c2c1[C@@H]1C[C@@H]1COC(=O)N[C@]1(C)CCN(C1)c1nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c(F)c-2ncc13.
What is the InChIKey of (11R,13S,18R)-30-fluoro-24-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9,18-dimethyl-15-oxa-5,6,17,21,23,25,29-heptazaheptacyclo[24.3.1.118,21.02,10.03,7.011,13.022,27]hentriaconta-1(29),2(10),3(7),4,8,22,24,26(30),27-nonaen-16-one?
The InChIKey is RDSLULMLBIGUQL-GFUGAUGYSA-N. The full InChI is InChI=1S/C33H36F2N8O3/c1-17-8-23-21(12-37-41-23)25-24(17)20-9-18(20)14-45-31(44)40-32(2)5-7-42(15-32)29-22-11-36-28(25)26(35)27(22)38-30(39-29)46-16-33-4-3-6-43(33)13-19(34)10-33/h8,11-12,18-20H,3-7,9-10,13-16H2,1-2H3,(H,37,41)(H,40,44)/t18-,19-,20-,32-,33+/m1/s1.
What are the key properties of (11R,13S,18R)-30-fluoro-24-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9,18-dimethyl-15-oxa-5,6,17,21,23,25,29-heptazaheptacyclo[24.3.1.118,21.02,10.03,7.011,13.022,27]hentriaconta-1(29),2(10),3(7),4,8,22,24,26(30),27-nonaen-16-one?
(11R,13S,18R)-30-fluoro-24-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9,18-dimethyl-15-oxa-5,6,17,21,23,25,29-heptazaheptacyclo[24.3.1.118,21.02,10.03,7.011,13.022,27]hentriaconta-1(29),2(10),3(7),4,8,22,24,26(30),27-nonaen-16-one has a molecular weight of 630.70 g/mol, XLogP of 4.78, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (11R,13S,18R)-30-fluoro-24-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9,18-dimethyl-15-oxa-5,6,17,21,23,25,29-heptazaheptacyclo[24.3.1.118,21.02,10.03,7.011,13.022,27]hentriaconta-1(29),2(10),3(7),4,8,22,24,26(30),27-nonaen-16-one is sourced from PubChem (CID 177330360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).